Detailed information for compound 26647

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 425.525 | Formula: C26H27N5O
  • H donors: 1 H acceptors: 4 LogP: 5.76 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCc1cc(OCc2ccc(cc2)c2ccccc2c2nn[nH]n2)c2c(n1)CCCCC2
  • InChi: 1S/C26H27N5O/c1-2-20-16-25(23-10-4-3-5-11-24(23)27-20)32-17-18-12-14-19(15-13-18)21-8-6-7-9-22(21)26-28-30-31-29-26/h6-9,12-16H,2-5,10-11,17H2,1H3,(H,28,29,30,31)
  • InChiKey: QEPKKBADCQMSFB-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Cavia porcellus Type-1 angiotensin II receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily Type-1 angiotensin II receptor   359 aa 303 aa 21.8 %
Brugia malayi GnHR receptor homolog Type-1 angiotensin II receptor   359 aa 364 aa 20.6 %
Onchocerca volvulus Type-1 angiotensin II receptor   359 aa 291 aa 20.6 %
Onchocerca volvulus Type-1 angiotensin II receptor   359 aa 349 aa 23.2 %
Onchocerca volvulus Type-1 angiotensin II receptor   359 aa 293 aa 25.3 %
Echinococcus multilocularis G-protein coupled receptor, putative Type-1 angiotensin II receptor   359 aa 307 aa 21.8 %
Loa Loa (eye worm) hypothetical protein Type-1 angiotensin II receptor   359 aa 335 aa 22.4 %
Echinococcus granulosus growth hormone secretagogue receptor type 1 Type-1 angiotensin II receptor   359 aa 342 aa 22.2 %
Echinococcus granulosus neuropeptide receptor Type-1 angiotensin II receptor   359 aa 317 aa 24.9 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Type-1 angiotensin II receptor   359 aa 333 aa 21.9 %
Brugia malayi ORL1-like opioid receptor Type-1 angiotensin II receptor   359 aa 314 aa 19.7 %
Echinococcus multilocularis pyroglutamylated rfamide peptide receptor Type-1 angiotensin II receptor   359 aa 404 aa 19.3 %
Schistosoma mansoni opsin-like receptor Type-1 angiotensin II receptor   359 aa 299 aa 25.4 %
Onchocerca volvulus Type-1 angiotensin II receptor   359 aa 320 aa 19.1 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Type-1 angiotensin II receptor   359 aa 311 aa 23.8 %
Echinococcus multilocularis peptide (allatostatin:somatostatin) Type-1 angiotensin II receptor   359 aa 305 aa 23.9 %
Schistosoma japonicum Rhodopsin, putative Type-1 angiotensin II receptor   359 aa 327 aa 23.5 %
Echinococcus granulosus pyroglutamylated rfamide peptide receptor Type-1 angiotensin II receptor   359 aa 405 aa 19.0 %
Echinococcus multilocularis allatostatin A receptor Type-1 angiotensin II receptor   359 aa 348 aa 25.3 %
Echinococcus granulosus tm gpcr rhodopsin Type-1 angiotensin II receptor   359 aa 303 aa 21.8 %
Onchocerca volvulus E3 ubiquitin-protein ligase rpm-1 homolog Type-1 angiotensin II receptor   359 aa 328 aa 20.7 %
Schistosoma mansoni peptide (allatostatin)-like receptor Type-1 angiotensin II receptor   359 aa 314 aa 25.5 %
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor Type-1 angiotensin II receptor   359 aa 346 aa 18.5 %
Echinococcus granulosus allatostatin A receptor Type-1 angiotensin II receptor   359 aa 348 aa 25.3 %
Loa Loa (eye worm) hypothetical protein Type-1 angiotensin II receptor   359 aa 308 aa 26.9 %
Onchocerca volvulus Type-1 angiotensin II receptor   359 aa 313 aa 25.6 %
Onchocerca volvulus Type-1 angiotensin II receptor   359 aa 349 aa 23.2 %
Echinococcus multilocularis neuropeptide receptor Type-1 angiotensin II receptor   359 aa 317 aa 25.2 %
Onchocerca volvulus Type-1 angiotensin II receptor   359 aa 303 aa 24.4 %
Schistosoma mansoni adenoreceptor Type-1 angiotensin II receptor   359 aa 329 aa 22.8 %
Brugia malayi putative neuropeptide receptor NPR1 Type-1 angiotensin II receptor   359 aa 313 aa 26.2 %
Loa Loa (eye worm) neuropeptide F receptor Type-1 angiotensin II receptor   359 aa 356 aa 22.5 %
Onchocerca volvulus Type-1 angiotensin II receptor   359 aa 391 aa 25.6 %
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor Type-1 angiotensin II receptor   359 aa 363 aa 22.3 %
Loa Loa (eye worm) hypothetical protein Type-1 angiotensin II receptor   359 aa 309 aa 20.7 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Leishmania major dihydrofolate reductase-thymidylate synthase 0.6726 0.4487 0.5
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.6726 0.4487 0.5
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.6726 0.4487 0.5
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 1.343 1 1
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.6726 0.4487 0.5
Echinococcus granulosus dihydrofolate reductase 1.343 1 1
Mycobacterium ulcerans dihydrofolate reductase DfrA 1.343 1 1
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.6726 0.4487 0.5
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.6726 0.4487 0.5
Onchocerca volvulus 0.1271 0 0.5
Chlamydia trachomatis dihydrofolate reductase 1.343 1 0.5
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 1.343 1 1
Loa Loa (eye worm) dihydrofolate reductase 1.343 1 1
Brugia malayi Dihydrofolate reductase 1.343 1 1
Echinococcus multilocularis dihydrofolate reductase 1.343 1 1
Schistosoma mansoni dihydrofolate reductase 1.343 1 1

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 0.78 mg kg-1 Compound was evaluated by intravenous administration to conscious rats for inhibition of pressor response induced by infusion of AII (n=3-10) ChEMBL. 8487261
IC50 (binding) = 0.025 uM Inhibition of [125I]-Angiotensin binding to a guinea pig adrenal membrane preparation which corresponds to Angiotensin II receptor, type 1 ChEMBL. 8487261
IC50 (binding) = 0.025 uM Inhibition of [125I]-Angiotensin binding to a guinea pig adrenal membrane preparation which corresponds to Angiotensin II receptor, type 1 ChEMBL. 8487261

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.